GENERAL INFO

Title: 000033796
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21660
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 16 Cl 2 O 4
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1838.97335347 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5591 7.9439 1.0355 8.0306

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.7217 -146.8336 -139.5614 -12.0837 -1.4066 -0.9147

JOB |

Energies

Energy Value Units
SCF Done: -1838.97337535 Eh
Zero-point correction 0.286975 Eh
Thermal correction to Energy 0.308280 Eh
Thermal correction to Enthalpy 0.309224 Eh
Thermal correction to Gibbs Free Energy 0.232606 Eh
Sum of electronic and zero-point Energies -1838.686400 Eh
Sum of electronic and thermal Energies -1838.665095 Eh
Sum of electronic and thermal Enthalpies -1838.664151 Eh
Sum of electronic and thermal Free Energies -1838.740769 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3427 -8.0086 0.4875 8.0307

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.5049 -141.3515 -139.4051 -10.9571 0.5500 -0.2686

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